6-methoxy-3-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 673559
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N4O3/c1-11-13-7-6-12(24-2)9-14(13)25-17(11)18(23)19-10-16-21-20-15-5-3-4-8-22(15)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,23)
• InChIKey: JDLFJYMBKDQNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9566555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2190846
• LogD (pH = 7.4): 1.2194623
• Log P: 1.2194672
• Molar Refractivity: 94.2004 cm^3
• Polarizability: 35.687416 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.41
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4